1,12-BENZOPERYLENE CAS#: 191-24-2; ChemWhat Code: 71595
Identification
| Product Name | 1,12-BENZOPERYLENE |
| IUPAC Name | hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene |
| Molecular Structure |  |
| CAS Registry Number | 191-24-2 |
| EINECS Number | 200-838-9 |
| MDL Number | MFCD00004135 |
| Beilstein Registry Number | No data available |
| Synonyms | Benzo[ghi]perylene |
| Molecular Formula | C22H12 |
| Molecular Weight | 276.331 |
| InChI | InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H |
| InChI Key | GYFAGKUZYNFMBN-UHFFFAOYSA-N |
| Canonical SMILES | c1cc2ccc3ccc4ccc5cccc6c5c4c3c2c6c1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2019/355908 | Organic Cocrystal and Applications of the Same | 2019 |
| US4937292 | Photosensitizer | 1990 |
| US2003/144562 | Hetero diels-alder adducts of pentacene as soluble precursors of pentacene | 2003 |
Physical Data
| Appearance | Yellow powder |
| Boiling Point | 500 °C(lit.) |
| Flash Point | -18 °C |
| Stability | Stable. Combustible. Incompatible with strong oxidizing agents. |
| Melting Point, °C | Solvent (Melting Point) |
| 265 – 270 | |
| 268 – 272 | toluene |
| 277 – 279 | |
| 275 – 277 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 542 | 760 |
| Density, g·cm-3 | Type (Density) |
| 1.349 | crystallographic |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Spectrum | 1H | [D3]acetonitrile | 400 |
| Chemical shifts | 1H | chloroform-d1 | 600 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 500 |
| Chemical shifts | 13C | tetrahydrofuran-d8 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C | Comment (IR Spectroscopy) |
| Bands | potassium bromide | 27 | |
| Intensity of IR bands, Bands | various solvent(s) | -263.15 | 3096.4 – 512.5 1/cm |
| Spectrum | various solvent(s) | -263.15 | 3150 – 2900 1/cm |
| Spectrum | gaseous matrix | -263.2 | 1600 – 630 cm**(-1) |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), spectrum |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), tandem mass spectrometry, spectrum |
| photoionization, gas chromatography mass spectrometry (GCMS), spectrum |
| IT (ion trap), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Spectrum | tetrahydrofuran | 346, 362, 382 | |
| Spectrum | dichloromethane | 303, 387 | 71 |
| Spectrum | dichloromethane | 289, 300, 329, 346, 364, 385, 406 | |
| Reflection spectrum, Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With phthalic anhydride In 1,2-dichloro-benzene; toluene at 175℃; for 96h; Inert atmosphere; sealed pressure vessel; | 58 %Spectr. |
| With phthalic anhydride In 1,2-dichloro-benzene at 200℃; for 20h; Diels-Alder Cycloaddition; Inert atmosphere; Microwave irradiation; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (66.67%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H413 (33.33%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P273, P391, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 276.337 |
| logP | 7.004 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1,12-BENZOPERYLENE CAS 191-24-2 General chemicals |
| 1,12-BENZOPERYLENE CAS 191-24-2 ratiometric fluorescent probe to monitor microenvironment changes and monomer-micelle transition in aqueous medium |
Buy Reagent | |
| No reagent supplier? | Send quick inquiry to ChemWhat |
| Want to be listed here as a reagent supplier? (Paid service) | Click here to contact ChemWhat |
Approved Manufacturers | |
| Watsonnoke Scientific Ltd | https://www.watsonnoke.com/ |
| Want to be listed as an approved manufacturer (Requires approvement)? | Please download and fill out this form and send back to approved-manufacturers@chemwhat.com |
Contact Us for Other Help | |
| Contact us for other information or services | Click here to contact ChemWhat |